2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C27H28N2O5 — CID 169210386

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccc(Oc3cccc(-c4ccccn4)c3)cc2C1
InChIInChI=1S/C27H28N2O5/c1-26(2,3)34-25(32)29-27(24(30)31)13-12-18-10-11-22(16-20(18)17-27)33-21-8-6-7-19(15-21)23-9-4-5-14-28-23/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyAULVHZOLRRMRFH-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.38
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 169210386) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID169210386
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccc(Oc3cccc(-c4ccccn4)c3)cc2C1
InChIInChI=1S/C27H28N2O5/c1-26(2,3)34-25(32)29-27(24(30)31)13-12-18-10-11-22(16-20(18)17-27)33-21-8-6-7-19(15-21)23-9-4-5-14-28-23/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyAULVHZOLRRMRFH-UHFFFAOYSA-N
XLogP5.38
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 169210386) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccc(Oc3cccc(-c4ccccn4)c3)cc2C1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is AULVHZOLRRMRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-26(2,3)34-25(32)29-27(24(30)31)13-12-18-10-11-22(16-20(18)17-27)33-21-8-6-7-19(15-21)23-9-4-5-14-28-23/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 169210386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).